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Details

Stereochemistry ABSOLUTE
Molecular Formula C18H20O3
Molecular Weight 284.3503
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3,4-ESTRONE QUINONE

SMILES

C[C@@]12CC[C@]3([H])C4=C(CC[C@@]3([H])[C@]2([H])CCC1=O)C(=O)C(=O)C=C4

InChI

InChIKey=REMSDZFYMQQJFD-QDTBLXIISA-N
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

HIDE SMILES / InChI

Molecular Formula C18H20O3
Molecular Weight 284.3503
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

PubMed

TitleDatePubMed
Estrogen-nucleic acid adducts: guanine is major site for interaction between 3,4-estrone quinone and COIII gene.
1997 Jun
Substance Class Chemical
Created
by admin
on Sat Jun 26 04:19:22 UTC 2021
Edited
by admin
on Sat Jun 26 04:19:22 UTC 2021
Record UNII
3U2V78OM3M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3,4-ESTRONE QUINONE
Common Name English
ESTRA-1,5(10)-DIENE-3,4,17-TRIONE
Systematic Name English
J528.646H
Code English
(8R,9S,13S,14S)-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA(A)PHENANTHRENE-3,4,17-TRIONE
Systematic Name English
3,4-ESTRONE O-QUINONE
Common Name English
1,5(10)-ESTRADIENE-3,4,17-TRIONE
Systematic Name English
Code System Code Type Description
FDA UNII
3U2V78OM3M
Created by admin on Sat Jun 26 04:19:22 UTC 2021 , Edited by admin on Sat Jun 26 04:19:22 UTC 2021
PRIMARY
CAS
40551-34-6
Created by admin on Sat Jun 26 04:19:22 UTC 2021 , Edited by admin on Sat Jun 26 04:19:22 UTC 2021
PRIMARY
PUBCHEM
114862
Created by admin on Sat Jun 26 04:19:22 UTC 2021 , Edited by admin on Sat Jun 26 04:19:22 UTC 2021
PRIMARY
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